5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid

C11H6ClNO5 — CID 117422475

IUPAC5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2Cl)OCO3)on1
InChIInChI=1S/C11H6ClNO5/c12-9-5(1-2-7-10(9)17-4-16-7)8-3-6(11(14)15)13-18-8/h1-3H,4H2,(H,14,15)
InChIKeyUSXVZUQKLPBKTC-UHFFFAOYSA-N
MW267.62 g/mol
LogP2.42
Rot. Bonds2

About 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid

5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117422475) has the molecular formula C11H6ClNO5 and a molecular weight of 267.62 g/mol. Its IUPAC name is 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117422475
Molecular FormulaC11H6ClNO5
Molecular Weight267.62 g/mol
Exact Mass266.99
IUPAC Name5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2Cl)OCO3)on1
InChIInChI=1S/C11H6ClNO5/c12-9-5(1-2-7-10(9)17-4-16-7)8-3-6(11(14)15)13-18-8/h1-3H,4H2,(H,14,15)
InChIKeyUSXVZUQKLPBKTC-UHFFFAOYSA-N
XLogP2.42
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.62
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117443796
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117411816
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 117416541
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565
5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117452053
5-(2-bromo-4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487454
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117418286
5-(4-chloro-2-methyl-1H-indol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117443279
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid (CID 117422475) is 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2Cl)OCO3)on1.
What is the InChIKey of 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is USXVZUQKLPBKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO5/c12-9-5(1-2-7-10(9)17-4-16-7)8-3-6(11(14)15)13-18-8/h1-3H,4H2,(H,14,15).
What are the key properties of 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid?
5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 267.62 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117422475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).